N-(bromomethyl)-2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-amine

C15H24BrNO — CID 115262570

IUPACN-(bromomethyl)-2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-amine
SMILESCOc1cc(C(C)C)ccc1C(C)(C)CNCBr
InChIInChI=1S/C15H24BrNO/c1-11(2)12-6-7-13(14(8-12)18-5)15(3,4)9-17-10-16/h6-8,11,17H,9-10H2,1-5H3
InChIKeyCBBAGYLKGNIQQQ-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.04
Rot. Bonds6

About N-(bromomethyl)-2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-amine

N-(bromomethyl)-2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-amine (PubChem CID 115262570) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is N-(bromomethyl)-2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-(bromomethyl)-2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-amine
PubChem CID115262570
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC NameN-(bromomethyl)-2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-amine
SMILESCOc1cc(C(C)C)ccc1C(C)(C)CNCBr
InChIInChI=1S/C15H24BrNO/c1-11(2)12-6-7-13(14(8-12)18-5)15(3,4)9-17-10-16/h6-8,11,17H,9-10H2,1-5H3
InChIKeyCBBAGYLKGNIQQQ-UHFFFAOYSA-N
XLogP4.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131524
N-(bromomethyl)-2-(2,4-dimethoxy-3-methylphenyl)-2-methylpropan-1-amine
CID 115262577
N-(bromomethyl)-2-(2-methoxy-5-methylphenyl)-2-methylpropan-1-amine
CID 115262514
2-(1-bromo-2-methylpropan-2-yl)-1-methoxy-4-propan-2-ylbenzene
CID 82094101
N-(bromomethyl)-2-(4-methoxy-2,5-dimethylphenyl)-2-methylpropan-1-amine
CID 115262540
2-[4-(difluoromethyl)-2-methoxyphenyl]-2-methylpropan-1-ol
CID 117332372
N-[2-(2-methoxy-5-propan-2-ylphenyl)-2-methylpropyl]acetamide
CID 115191415
N-(bromomethyl)-2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-amine
CID 115262519
N-(bromomethyl)-2-methyl-2-(2,4,5-trimethylphenyl)propan-1-amine
CID 115262574
ethane;1-ethyl-2-methoxy-4-propan-2-ylbenzene
CID 166091157
(2-methoxy-4-propan-2-ylanilino)methanethiol
CID 115227622
3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid
CID 115136415

Frequently Asked Questions

What is the IUPAC name of N-(bromomethyl)-2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-amine?
The IUPAC name of N-(bromomethyl)-2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-amine (CID 115262570) is N-(bromomethyl)-2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-amine.
What is the SMILES notation for N-(bromomethyl)-2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-amine?
The canonical SMILES for N-(bromomethyl)-2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-amine is COc1cc(C(C)C)ccc1C(C)(C)CNCBr.
What is the InChIKey of N-(bromomethyl)-2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-amine?
The InChIKey is CBBAGYLKGNIQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-11(2)12-6-7-13(14(8-12)18-5)15(3,4)9-17-10-16/h6-8,11,17H,9-10H2,1-5H3.
What are the key properties of N-(bromomethyl)-2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-amine?
N-(bromomethyl)-2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-amine has a molecular weight of 314.27 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(bromomethyl)-2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-amine is sourced from PubChem (CID 115262570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).